Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity
|
journal
|
April 2012 |
Unraveling the Reaction Mechanisms Governing Methanol-to-Olefins Catalysis by Theory and Experiment
|
journal
|
April 2013 |
Mechanistic Aspects of the Zeolite Catalyzed Methylation of Alkenes and Aromatics with Methanol: A Review
|
journal
|
August 2011 |
Kinetics and Mechanism of Benzene, Toluene, and Xylene Methylation over H-MFI
|
journal
|
August 2013 |
Kinetics and mechanism of olefin methylation reactions on zeolites
|
journal
|
January 2012 |
Kinetics of Butene Isomer Methylation with Dimethyl Ether over Zeolite Catalysts
|
journal
|
July 2012 |
First Principle Kinetic Studies of Zeolite-Catalyzed Methylation Reactions
- Van Speybroeck, Veronique; Van der Mynsbrugge, Jeroen; Vandichel, Matthias
-
Journal of the American Chemical Society, Vol. 133, Issue 4
https://doi.org/10.1021/ja1073992
|
journal
|
February 2011 |
Quantum Chemical Modeling of Zeolite-Catalyzed Methylation Reactions: Toward Chemical Accuracy for Barriers
|
journal
|
January 2009 |
Methylation of benzene by methanol: Single-site kinetics over H-ZSM-5 and H-beta zeolite catalysts
|
journal
|
August 2012 |
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
|
journal
|
January 2016 |
Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics
|
journal
|
May 2015 |
Benzene co-reaction with methanol and dimethyl ether over zeolite and zeotype catalysts: Evidence of parallel reaction paths to toluene and diphenylmethane
|
journal
|
May 2017 |
Hydrogen Transfer versus Methylation: On the Genesis of Aromatics Formation in the Methanol-To-Hydrocarbons Reaction over H-ZSM-5
|
journal
|
August 2017 |
How zeolitic acid strength and composition alter the reactivity of alkenes and aromatics towards methanol
|
journal
|
August 2015 |
New insights into catalyst deactivation and product distribution of zeolites in the methanol-to-hydrocarbons (MTH) reaction with methanol and dimethyl ether feeds
|
journal
|
January 2017 |
Methanol-to-hydrocarbons conversion: The alkene methylation pathway
|
journal
|
May 2014 |
Kinetic, Spectroscopic, and Theoretical Assessment of Associative and Dissociative Methanol Dehydration Routes in Zeolites
|
journal
|
September 2014 |
Reactivity Descriptors and Rate Constants for Electrophilic Aromatic Substitution: Acid Zeolite Catalyzed Methylation of Benzene and Toluene
|
journal
|
February 2002 |
Insight into the Formation and Reactivity of Framework-Bound Methoxide Species in H-ZSM-5 from Static and Dynamic Molecular Simulations
|
journal
|
June 2014 |
Computational Assessment of the Dominant Factors Governing the Mechanism of Methanol Dehydration over H-ZSM-5 with Heterogeneous Aluminum Distribution
|
journal
|
March 2016 |
Methanol to Dimethyl Ether over ZSM-22: A Periodic Density Functional Theory Study
|
journal
|
February 2013 |
Conversion of Methanol into Hydrocarbons over Zeolite H-ZSM-5: Ethene Formation Is Mechanistically Separated from the Formation of Higher Alkenes
|
journal
|
November 2006 |
Stability and Reactivity of Intermediates of Methanol Related Reactions and C–C Bond Formation over H-ZSM-5 Acidic Catalyst: A Computational Analysis
|
journal
|
March 2016 |
Methane formation mechanism in the initial methanol-to-olefins process catalyzed by SAPO-34
|
journal
|
January 2016 |
Understanding the Failure of Direct CC Coupling in the Zeolite-Catalyzed Methanol-to-Olefin Process
|
journal
|
March 2006 |
Hydrogen Transfer Pathways during Zeolite Catalyzed Methanol Conversion to Hydrocarbons
|
journal
|
November 2016 |
Reaction Mechanisms of the Methylation of Ethene with Methanol and Dimethyl Ether over H-ZSM-5: An ONIOM Study
|
journal
|
March 2009 |
Methylation of Alkenes and Methylbenzenes by Dimethyl Ether or Methanol on Acidic Zeolites
|
journal
|
June 2005 |
Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy
|
journal
|
February 2016 |
Molecular Dynamics Kinetic Study on the Zeolite-Catalyzed Benzene Methylation in ZSM-5
|
journal
|
October 2013 |
CatMAP: A Software Package for Descriptor-Based Microkinetic Mapping of Catalytic Trends
|
journal
|
February 2015 |
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis
|
journal
|
August 2015 |
Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4
|
journal
|
April 2011 |
Understanding trends in C–H bond activation in heterogeneous catalysis
|
journal
|
October 2016 |
First-principles kinetic modeling in heterogeneous catalysis: an industrial perspective on best-practice, gaps and needs
|
journal
|
January 2012 |
CO Activation on Realistic Cobalt Surfaces: Kinetic Role of Hydrogen
|
journal
|
July 2017 |
First-Principles-Based Microkinetics Simulations of Synthesis Gas Conversion on a Stepped Rhodium Surface
|
journal
|
August 2015 |
State-of-the-art and challenges in theoretical simulations of heterogeneous catalysis at the microscopic level
|
journal
|
January 2012 |
Reactivity Descriptor in Solid Acid Catalysis: Predicting Turnover Frequencies for Propene Methylation in Zeotypes
|
journal
|
April 2014 |
Transition-state scaling relations in zeolite catalysis: influence of framework topology and acid-site reactivity
|
journal
|
January 2015 |
Methanol–Alkene Reactions in Zeotype Acid Catalysts: Insights from a Descriptor-Based Approach and Microkinetic Modeling
|
journal
|
November 2014 |
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis: Application to the CO oxidation at Ru O 2 ( 110 )
|
journal
|
January 2006 |
Ab Initio Thermodynamics and First-Principles Microkinetics for Surface Catalysis
|
journal
|
January 2016 |
2D Surface Structures in Small Zeolite MFI Crystals
|
journal
|
June 2015 |
Carbon Dioxide and Methane Transport in DDR Zeolite: Insights from Molecular Simulations into Carbon Dioxide Separations in Small Pore Zeolites
|
journal
|
June 2009 |
A Study of Pore Blockage in Silicalite Zeolite Using Free Energy Perturbation Calculations
|
journal
|
February 2005 |
Modeling the occupancy dependence of diffusivities in zeolites
|
journal
|
December 2004 |
Monte Carlo simulations in zeolites
|
journal
|
October 2001 |
Ab Initio Calculation of Rate Constants for Molecule-Surface Reactions with Chemical Accuracy
|
journal
|
March 2016 |
Enthalpy and Entropy Barriers Explain the Effects of Topology on the Kinetics of Zeolite-Catalyzed Reactions
|
journal
|
July 2013 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
|
journal
|
October 1996 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
journal
|
July 1996 |
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
|
journal
|
May 1994 |
Ab initiomolecular dynamics for liquid metals
|
journal
|
January 1993 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
|
journal
|
April 2010 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Projector augmented-wave method
|
journal
|
December 1994 |
On the stability and nature of adsorbed pentene in Brønsted acid zeolite H-ZSM-5 at 323 K
|
journal
|
August 2016 |
Physisorption and chemisorption of alkanes and alkenes in H-FAU: a combined ab initio–statistical thermodynamics study
|
journal
|
January 2009 |
Accurate Adsorption Thermodynamics of Small Alkanes in Zeolites. Ab initio Theory and Experiment for H-Chabazite
|
journal
|
March 2015 |
Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies
|
journal
|
March 2011 |
Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes
|
journal
|
October 2013 |
Effect of Anharmonicity on Adsorption Thermodynamics
|
journal
|
May 2014 |
Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy, and Adsorption Free Energy of Ethanol in H-ZSM-5
|
journal
|
March 2016 |
Degree of Rate Control: How Much the Energies of Intermediates and Transition States Control Rates
|
journal
|
June 2009 |
Kinetic studies of zeolite-catalyzed methylation reactions. Part 2. Co-reaction of [12C]propene or [12C]n-butene and [13C]methanol
|
journal
|
September 2005 |
Kinetic studies of zeolite-catalyzed methylation reactions1. Coreaction of [12C]ethene and [13C]methanol
|
journal
|
May 2004 |